Rotational analysis of bands in the high-resolution infrared spectra of the three species of butadiene-1,4-d2; refinement of the assignments of the vibrational fundamentals

Abstract

Samples of trans,trans and cis,cis forms of butadiene-1,4-d2 have been synthesized and found to contain useful amounts of the cis,trans species as a contaminant. Assignments of fundamental frequencies for the three isotopomers of butadiene-1,4-d2 have been extended and improved from investigations of their Raman spectra as well as their infrared (IR) spectra. High-resolution IR spectra have been recorded for the three isotopomers, and a rotational analysis has been completed for strong bands of each species. Ground state and some upper state rotational constants have been fit. Corresponding ground state moments of inertia compare favorably with equilibrium moments of inertia obtained from B3LYP/6-311++G** theory. Two 13C isotopomers are being prepared, and an improved structural analysis of butadiene will soon be available to assess how π-electron delocalization affects its structure.

Publisher

Elsevier

Publication Date

1-1-2004

Publication Title

Journal of Molecular Spectroscopy

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1016/j.jms.2004.07.001

Notes

Special issue dedicated to Dr. John T. Hougen on the occasion of his 68th birthday.

Keywords

Raman, High-resolution infrared, Vibrational fundamentals, Rotational constants, Butadiene-1, 4-d2

Language

English

Format

text

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